============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 22 1.040 8.230 8.232 11.521 -99.200 -91.000 TRP6 22 1.020 6.616 9.956 11.725 -99.200 -91.000 PHE 37 1.000 5.960 17.137 18.040 -99.200 -91.000 TYR 45 0.840 -1.988 17.293 12.096 -99.200 -91.000 PHE 46 1.000 5.039 21.522 14.756 -99.200 -91.000 HIS 48 0.900 11.230 19.945 16.576 -99.200 -91.000 TYR 54 0.840 9.146 10.989 22.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kxtA1 MET 5 HA 0.00 -0.11 0.21 -0.75 4.52 3.87 3kxtA1 MET 5 HB2 0.07 0.01 -0.01 -0.04 2.15 2.18 3kxtA1 MET 5 HB3 0.18 0.05 -0.06 -0.04 2.03 2.16 3kxtA1 MET 5 HG2 0.04 -0.04 0.03 -0.04 2.63 2.62 3kxtA1 MET 5 HG3 0.05 -0.02 0.00 -0.04 2.56 2.55 3kxtA1 MET 5 HE3 0.04 0.00 -0.18 -0.04 2.10 1.92 3kxtA1 LYS 6 H 0.00 0.05 0.10 -0.55 8.42 8.01 3kxtA1 LYS 6 HA 0.05 0.08 0.35 -0.75 4.32 4.04 3kxtA1 LYS 6 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.86 3kxtA1 LYS 6 HB3 0.06 0.09 0.04 -0.04 1.79 1.94 3kxtA1 LYS 6 HG2 -0.07 -0.03 0.03 -0.04 1.46 1.35 3kxtA1 LYS 6 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 3kxtA1 LYS 6 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 3kxtA1 LYS 6 HD3 0.01 0.07 -0.05 -0.04 1.68 1.66 3kxtA1 LYS 6 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 3kxtA1 LYS 6 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.89 3kxtA1 PRO 7 HA 0.12 0.15 0.13 -0.51 4.44 4.33 3kxtA1 PRO 7 HB2 0.06 -0.05 -0.17 -0.04 2.28 2.07 3kxtA1 PRO 7 HB3 0.06 -0.01 -0.34 -0.04 2.02 1.69 3kxtA1 PRO 7 HG2 0.04 -0.01 -0.00 -0.04 2.03 2.02 3kxtA1 PRO 7 HG3 0.05 0.08 -0.03 -0.04 2.03 2.09 3kxtA1 PRO 7 HD2 0.05 0.03 0.16 -0.04 3.68 3.88 3kxtA1 PRO 7 HD3 0.05 0.19 0.20 -0.04 3.65 4.05 3kxtA1 VAL 8 H 0.12 0.59 0.24 -0.55 8.24 8.64 3kxtA1 VAL 8 HA 0.07 0.09 0.85 -0.75 4.13 4.39 3kxtA1 VAL 8 HB 0.13 0.01 0.06 -0.04 2.12 2.28 3kxtA1 VAL 8 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.79 3kxtA1 VAL 8 HG23 -0.01 0.02 -0.18 -0.04 0.95 0.73 3kxtA1 LYS 9 H -0.01 0.14 0.12 -0.55 8.42 8.12 3kxtA1 LYS 9 HA -0.07 0.16 0.75 -0.75 4.32 4.40 3kxtA1 LYS 9 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 3kxtA1 LYS 9 HB3 -0.03 -0.01 0.13 -0.04 1.79 1.84 3kxtA1 LYS 9 HG2 -0.05 0.02 -0.14 -0.04 1.46 1.25 3kxtA1 LYS 9 HG3 -0.03 -0.02 -0.13 -0.04 1.46 1.23 3kxtA1 LYS 9 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 3kxtA1 LYS 9 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 3kxtA1 LYS 9 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 3kxtA1 LYS 9 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 3kxtA1 VAL 10 H -0.19 0.66 0.44 -0.55 8.24 8.61 3kxtA1 VAL 10 HA -0.53 0.15 0.84 -0.75 4.13 3.84 3kxtA1 VAL 10 HB -0.89 0.03 -0.02 -0.04 2.12 1.20 3kxtA1 VAL 10 HG13 -1.08 0.04 -0.29 -0.04 0.97 -0.41 3kxtA1 VAL 10 HG23 -0.31 0.01 -0.17 -0.04 0.95 0.44 3kxtA1 LYS 11 H -0.13 0.20 0.13 -0.55 8.42 8.07 3kxtA1 LYS 11 HA -0.11 0.23 0.85 -0.75 4.32 4.55 3kxtA1 LYS 11 HB2 -0.00 -0.03 -0.02 -0.04 1.87 1.78 3kxtA1 LYS 11 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 3kxtA1 LYS 11 HG2 -0.09 0.09 -0.18 -0.04 1.46 1.23 3kxtA1 LYS 11 HG3 -0.05 -0.02 -0.24 -0.04 1.46 1.10 3kxtA1 LYS 11 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.53 3kxtA1 LYS 11 HD3 -0.04 0.02 -0.09 -0.04 1.68 1.54 3kxtA1 LYS 11 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.86 3kxtA1 LYS 11 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 3kxtA1 THR 12 H -0.17 0.50 0.21 -0.55 8.28 8.27 3kxtA1 THR 12 HA -1.00 0.22 0.55 -0.75 4.39 3.41 3kxtA1 THR 12 HB -0.35 -0.02 0.14 -0.04 4.32 4.05 3kxtA1 THR 12 HG23 -0.07 0.08 -0.02 -0.04 1.22 1.16 3kxtA1 PRO 13 HA -0.18 0.15 0.41 -0.51 4.44 4.31 3kxtA1 PRO 13 HB2 -0.12 -0.01 -0.01 -0.04 2.28 2.10 3kxtA1 PRO 13 HB3 -0.10 0.07 0.09 -0.04 2.02 2.05 3kxtA1 PRO 13 HG2 -0.14 0.07 -0.02 -0.04 2.03 1.89 3kxtA1 PRO 13 HG3 -0.31 0.10 0.05 -0.04 2.03 1.83 3kxtA1 PRO 13 HD2 -0.58 -0.00 0.18 -0.04 3.68 3.24 3kxtA1 PRO 13 HD3 -2.08 0.22 0.16 -0.04 3.65 1.90 3kxtA1 ALA 14 H -0.17 0.01 -0.23 -0.55 8.40 7.46 3kxtA1 ALA 14 HA -0.06 0.14 0.48 -0.75 4.34 4.14 3kxtA1 ALA 14 HB3 -0.06 -0.01 0.03 -0.04 1.41 1.32 3kxtA1 GLY 15 H -0.13 0.17 -0.43 -0.55 8.43 7.50 3kxtA1 GLY 15 HA2 -0.07 0.09 0.17 -0.51 4.01 3.69 3kxtA1 GLY 15 HA3 -0.05 0.17 0.62 -0.51 4.01 4.23 3kxtA1 LYS 16 H -0.10 -0.07 0.06 -0.55 8.42 7.75 3kxtA1 LYS 16 HA -0.05 0.23 0.87 -0.75 4.32 4.62 3kxtA1 LYS 16 HB2 -0.06 -0.11 -0.02 -0.04 1.87 1.65 3kxtA1 LYS 16 HB3 -0.04 0.11 -0.02 -0.04 1.79 1.79 3kxtA1 LYS 16 HG2 -0.03 0.07 -0.13 -0.04 1.46 1.33 3kxtA1 LYS 16 HG3 -0.05 -0.03 -0.50 -0.04 1.46 0.84 3kxtA1 LYS 16 HD2 -0.04 -0.13 -0.11 -0.04 1.69 1.37 3kxtA1 LYS 16 HD3 -0.03 0.03 -0.07 -0.04 1.68 1.57 3kxtA1 LYS 16 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.88 3kxtA1 LYS 16 HE3 -0.03 0.08 -0.13 -0.04 2.99 2.86 3kxtA1 GLU 17 H -0.04 0.16 0.18 -0.55 8.60 8.35 3kxtA1 GLU 17 HA -0.07 0.33 0.92 -0.75 4.29 4.72 3kxtA1 GLU 17 HB2 -0.03 -0.04 0.15 -0.04 2.09 2.13 3kxtA1 GLU 17 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.92 3kxtA1 GLU 17 HG2 -0.03 0.00 -0.03 -0.04 2.34 2.24 3kxtA1 GLU 17 HG3 -0.04 0.03 -0.10 -0.04 2.34 2.19 3kxtA1 ALA 18 H -0.08 0.69 0.40 -0.55 8.40 8.86 3kxtA1 ALA 18 HA -0.03 0.10 0.76 -0.75 4.34 4.42 3kxtA1 ALA 18 HB3 -0.02 0.01 -0.12 -0.04 1.41 1.24 3kxtA1 GLU 19 H -0.01 0.16 0.11 -0.55 8.60 8.31 3kxtA1 GLU 19 HA -0.02 0.29 0.76 -0.75 4.29 4.56 3kxtA1 GLU 19 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 3kxtA1 GLU 19 HB3 0.02 0.03 -0.13 -0.04 1.99 1.87 3kxtA1 GLU 19 HG2 -0.00 0.00 -0.17 -0.04 2.34 2.13 3kxtA1 GLU 19 HG3 -0.01 -0.05 -0.08 -0.04 2.34 2.17 3kxtA1 LEU 20 H 0.01 0.69 0.27 -0.55 8.37 8.79 3kxtA1 LEU 20 HA 0.07 0.14 0.87 -0.75 4.35 4.68 3kxtA1 LEU 20 HB2 0.07 0.02 -0.05 -0.04 1.64 1.64 3kxtA1 LEU 20 HB3 0.21 0.09 -0.10 -0.04 1.64 1.80 3kxtA1 LEU 20 HG 0.00 -0.05 -0.37 -0.04 1.64 1.18 3kxtA1 LEU 20 HD13 0.13 0.00 -0.12 -0.04 0.93 0.91 3kxtA1 LEU 20 HD23 0.05 0.04 -0.09 -0.04 0.89 0.86 3kxtA1 VAL 21 H 0.09 0.14 0.14 -0.55 8.24 8.05 3kxtA1 VAL 21 HA 0.11 0.23 0.61 -0.75 4.13 4.34 3kxtA1 VAL 21 HB 0.04 -0.10 0.09 -0.04 2.12 2.12 3kxtA1 VAL 21 HG13 0.04 0.09 -0.17 -0.04 0.97 0.88 3kxtA1 VAL 21 HG23 0.06 -0.02 -0.07 -0.04 0.95 0.88 3kxtA1 PRO 22 HA -0.70 0.04 0.48 -0.51 4.44 3.75 3kxtA1 PRO 22 HB2 -0.48 -0.00 -0.07 -0.04 2.28 1.69 3kxtA1 PRO 22 HB3 -1.44 -0.04 -0.02 -0.04 2.02 0.48 3kxtA1 PRO 22 HG2 -0.09 0.02 -0.08 -0.04 2.03 1.84 3kxtA1 PRO 22 HG3 -0.34 0.01 -0.03 -0.04 2.03 1.64 3kxtA1 PRO 22 HD2 0.08 0.18 0.08 -0.04 3.68 3.98 3kxtA1 PRO 22 HD3 0.06 0.16 0.18 -0.04 3.65 4.01 3kxtA1 GLU 23 H -0.22 0.53 0.38 -0.55 8.60 8.74 3kxtA1 GLU 23 HA -0.02 0.11 0.66 -0.75 4.29 4.29 3kxtA1 GLU 23 HB2 0.05 -0.03 0.09 -0.04 2.09 2.15 3kxtA1 GLU 23 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 3kxtA1 GLU 23 HG2 0.03 -0.02 -0.17 -0.04 2.34 2.14 3kxtA1 GLU 23 HG3 0.03 0.01 0.07 -0.04 2.34 2.42 3kxtA1 LYS 24 H -0.10 0.23 0.13 -0.55 8.42 8.13 3kxtA1 LYS 24 HA 0.07 0.18 0.72 -0.75 4.32 4.53 3kxtA1 LYS 24 HB2 0.04 0.08 -0.19 -0.04 1.87 1.76 3kxtA1 LYS 24 HB3 0.19 -0.12 0.01 -0.04 1.79 1.83 3kxtA1 LYS 24 HG2 -0.06 -0.06 -0.09 -0.04 1.46 1.21 3kxtA1 LYS 24 HG3 0.46 0.04 -0.24 -0.04 1.46 1.68 3kxtA1 LYS 24 HD2 0.09 0.03 0.14 -0.04 1.69 1.91 3kxtA1 LYS 24 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3kxtA1 LYS 24 HE2 -0.16 -0.07 -0.02 -0.04 2.99 2.70 3kxtA1 LYS 24 HE3 0.07 0.09 -0.03 -0.04 2.99 3.08 3kxtA1 VAL 25 H 0.17 0.28 0.20 -0.55 8.24 8.35 3kxtA1 VAL 25 HA -0.08 0.28 0.98 -0.75 4.13 4.55 3kxtA1 VAL 25 HB -0.04 0.01 0.03 -0.04 2.12 2.07 3kxtA1 VAL 25 HG13 -0.16 0.03 -0.23 -0.04 0.97 0.56 3kxtA1 VAL 25 HG23 0.16 0.01 0.01 -0.04 0.95 1.09 3kxtA1 TRP 26 H -0.32 0.61 0.37 -0.55 7.97 8.08 3kxtA1 TRP 26 HA 0.01 0.09 0.52 -0.75 4.62 4.48 3kxtA1 TRP 26 HB2 -0.00 -0.00 0.14 -0.04 3.23 3.32 3kxtA1 TRP 26 HB3 -0.01 0.13 -0.13 -0.04 3.23 3.18 3kxtA1 TRP 26 HD1 -0.00 0.22 -0.31 -0.04 7.22 7.09 3kxtA1 TRP 26 HE1 -0.01 -0.03 -0.15 -0.04 10.20 9.98 3kxtA1 TRP 26 HE3 -0.05 -0.06 -0.57 -0.04 7.59 6.87 3kxtA1 TRP 26 HZ2 -0.01 -0.02 -0.14 -0.04 7.44 7.23 3kxtA1 TRP 26 HZ3 -0.08 -0.03 -0.24 -0.04 7.13 6.74 3kxtA1 TRP 26 HH2 -0.04 -0.02 -0.20 -0.04 7.19 6.89 3kxtA1 ALA 27 H 0.21 0.15 0.20 -0.55 8.40 8.41 3kxtA1 ALA 27 HA -0.02 0.18 0.95 -0.75 4.34 4.70 3kxtA1 ALA 27 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 3kxtA1 LEU 28 H -0.02 0.82 0.30 -0.55 8.37 8.93 3kxtA1 LEU 28 HA 0.16 0.14 0.86 -0.75 4.35 4.75 3kxtA1 LEU 28 HB2 0.04 0.01 -0.13 -0.04 1.64 1.53 3kxtA1 LEU 28 HB3 -0.03 -0.04 0.11 -0.04 1.64 1.64 3kxtA1 LEU 28 HG 0.06 -0.01 -0.18 -0.04 1.64 1.46 3kxtA1 LEU 28 HD13 0.18 0.01 -0.04 -0.04 0.93 1.04 3kxtA1 LEU 28 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 3kxtA1 ALA 29 H 0.07 0.30 0.05 -0.55 8.40 8.27 3kxtA1 ALA 29 HA 0.03 0.14 0.80 -0.75 4.34 4.55 3kxtA1 ALA 29 HB3 0.03 0.05 -0.12 -0.04 1.41 1.32 3kxtA1 PRO 30 HA 0.02 0.05 0.58 -0.51 4.44 4.59 3kxtA1 PRO 30 HB2 0.01 0.11 -0.09 -0.04 2.28 2.27 3kxtA1 PRO 30 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 3kxtA1 PRO 30 HG2 0.01 0.07 0.02 -0.04 2.03 2.09 3kxtA1 PRO 30 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 3kxtA1 PRO 30 HD2 0.02 0.18 0.01 -0.04 3.68 3.85 3kxtA1 PRO 30 HD3 0.02 0.11 0.12 -0.04 3.65 3.86 3kxtA1 LYS 31 H 0.02 0.08 0.15 -0.55 8.42 8.11 3kxtA1 LYS 31 HA 0.02 0.04 0.39 -0.75 4.32 4.01 3kxtA1 LYS 31 HB2 0.01 -0.01 0.13 -0.04 1.87 1.96 3kxtA1 LYS 31 HB3 0.01 0.02 0.04 -0.04 1.79 1.81 3kxtA1 LYS 31 HG2 0.01 0.03 0.07 -0.04 1.46 1.54 3kxtA1 LYS 31 HG3 0.02 -0.03 0.14 -0.04 1.46 1.54 3kxtA1 LYS 31 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 3kxtA1 LYS 31 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 3kxtA1 LYS 31 HE2 0.01 0.02 0.03 -0.04 2.99 3.00 3kxtA1 LYS 31 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 3kxtA1 GLY 32 H 0.01 0.13 0.17 -0.55 8.43 8.20 3kxtA1 GLY 32 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 3kxtA1 GLY 32 HA3 0.01 0.06 0.40 -0.51 4.01 3.97 3kxtA1 ARG 33 H 0.01 0.44 -0.33 -0.55 8.46 8.02 3kxtA1 ARG 33 HA 0.01 0.13 0.96 -0.75 4.34 4.68 3kxtA1 ARG 33 HB2 0.01 0.02 -0.18 -0.04 1.90 1.71 3kxtA1 ARG 33 HB3 0.01 0.17 -0.01 -0.04 1.80 1.93 3kxtA1 ARG 33 HG2 0.01 -0.04 0.00 -0.04 1.67 1.60 3kxtA1 ARG 33 HG3 0.01 0.07 -0.33 -0.04 1.67 1.38 3kxtA1 ARG 33 HD2 0.01 -0.04 -0.07 -0.04 3.22 3.07 3kxtA1 ARG 33 HD3 0.01 0.05 -0.18 -0.04 3.22 3.06 3kxtA1 LYS 34 H 0.01 0.10 0.16 -0.55 8.42 8.14 3kxtA1 LYS 34 HA 0.01 0.08 0.79 -0.75 4.32 4.44 3kxtA1 LYS 34 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 3kxtA1 LYS 34 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 3kxtA1 LYS 34 HG2 0.00 0.24 0.03 -0.04 1.46 1.70 3kxtA1 LYS 34 HG3 0.01 -0.04 0.10 -0.04 1.46 1.48 3kxtA1 LYS 34 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 3kxtA1 LYS 34 HD3 0.00 -0.02 0.03 -0.04 1.68 1.65 3kxtA1 LYS 34 HE2 0.00 0.05 0.04 -0.04 2.99 3.04 3kxtA1 LYS 34 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 3kxtA1 GLY 35 H 0.01 0.09 0.07 -0.55 8.43 8.05 3kxtA1 GLY 35 HA2 0.00 0.13 0.84 -0.51 4.01 4.48 3kxtA1 GLY 35 HA3 0.01 0.12 0.51 -0.51 4.01 4.14 3kxtA1 VAL 36 H -0.01 0.62 0.35 -0.55 8.24 8.65 3kxtA1 VAL 36 HA -0.02 0.17 0.84 -0.75 4.13 4.37 3kxtA1 VAL 36 HB -0.06 0.01 0.20 -0.04 2.12 2.23 3kxtA1 VAL 36 HG13 -0.03 0.04 -0.16 -0.04 0.97 0.79 3kxtA1 VAL 36 HG23 -0.06 -0.00 -0.07 -0.04 0.95 0.78 3kxtA1 LYS 37 H -0.06 0.25 0.24 -0.55 8.42 8.29 3kxtA1 LYS 37 HA -0.15 0.19 1.08 -0.75 4.32 4.69 3kxtA1 LYS 37 HB2 -0.04 0.04 0.06 -0.04 1.87 1.88 3kxtA1 LYS 37 HB3 -0.08 0.06 -0.03 -0.04 1.79 1.70 3kxtA1 LYS 37 HG2 -0.00 -0.05 -0.07 -0.04 1.46 1.30 3kxtA1 LYS 37 HG3 -0.01 -0.10 -0.22 -0.04 1.46 1.09 3kxtA1 LYS 37 HD2 0.05 0.06 -0.07 -0.04 1.69 1.69 3kxtA1 LYS 37 HD3 0.09 0.06 -0.13 -0.04 1.68 1.66 3kxtA1 LYS 37 HE2 0.04 -0.14 -0.06 -0.04 2.99 2.79 3kxtA1 LYS 37 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 3kxtA1 ILE 38 H -0.57 0.72 0.35 -0.55 8.25 8.20 3kxtA1 ILE 38 HA -0.32 0.19 0.90 -0.75 4.18 4.19 3kxtA1 ILE 38 HB -1.57 0.00 0.00 -0.04 1.89 0.28 3kxtA1 ILE 38 HG12 -0.32 -0.05 -0.30 -0.04 1.49 0.78 3kxtA1 ILE 38 HG13 -0.21 -0.01 -0.13 -0.04 1.21 0.82 3kxtA1 ILE 38 HG23 -0.54 -0.02 -0.18 -0.04 0.93 0.16 3kxtA1 ILE 38 HD13 -0.15 0.03 -0.19 -0.04 0.88 0.54 3kxtA1 GLY 39 H -0.18 0.65 0.34 -0.55 8.43 8.70 3kxtA1 GLY 39 HA2 -0.45 0.30 1.09 -0.51 4.01 4.43 3kxtA1 GLY 39 HA3 -0.48 0.04 0.38 -0.51 4.01 3.44 3kxtA1 LEU 40 H -0.19 0.64 0.35 -0.55 8.37 8.62 3kxtA1 LEU 40 HA 0.00 0.18 0.95 -0.75 4.35 4.73 3kxtA1 LEU 40 HB2 0.34 -0.00 0.01 -0.04 1.64 1.94 3kxtA1 LEU 40 HB3 0.10 -0.07 0.20 -0.04 1.64 1.83 3kxtA1 LEU 40 HG 0.18 0.02 -0.24 -0.04 1.64 1.56 3kxtA1 LEU 40 HD13 0.11 0.02 -0.07 -0.04 0.93 0.94 3kxtA1 LEU 40 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 3kxtA1 PHE 41 H -0.13 0.83 0.42 -0.55 8.34 8.90 3kxtA1 PHE 41 HA -0.19 0.12 0.88 -0.75 4.62 4.68 3kxtA1 PHE 41 HB2 -1.78 0.04 -0.05 -0.04 3.15 1.32 3kxtA1 PHE 41 HB3 -0.57 0.01 -0.11 -0.04 3.06 2.35 3kxtA1 PHE 41 HD2 -0.26 0.05 -0.26 -0.04 7.28 6.77 3kxtA1 PHE 41 HE2 -0.12 0.16 -0.14 -0.04 7.38 7.24 3kxtA1 PHE 41 HZ -0.21 0.02 -0.12 -0.04 7.32 6.97 3kxtA1 LYS 42 H -0.02 0.28 0.12 -0.55 8.42 8.24 3kxtA1 LYS 42 HA -0.22 0.23 0.86 -0.75 4.32 4.43 3kxtA1 LYS 42 HB2 -0.54 -0.01 -0.11 -0.04 1.87 1.17 3kxtA1 LYS 42 HB3 -0.16 0.00 -0.01 -0.04 1.79 1.59 3kxtA1 LYS 42 HG2 -0.20 0.01 -0.28 -0.04 1.46 0.94 3kxtA1 LYS 42 HG3 -0.62 0.08 -0.30 -0.04 1.46 0.57 3kxtA1 LYS 42 HD2 -0.64 -0.04 -0.07 -0.04 1.69 0.91 3kxtA1 LYS 42 HD3 -0.18 -0.02 -0.07 -0.04 1.68 1.37 3kxtA1 LYS 42 HE2 -0.12 -0.06 0.02 -0.04 2.99 2.79 3kxtA1 LYS 42 HE3 -0.30 0.16 0.04 -0.04 2.99 2.85 3kxtA1 ASP 43 H 0.15 0.72 0.07 -0.55 8.40 8.80 3kxtA1 ASP 43 HA 0.23 0.15 0.50 -0.75 4.63 4.76 3kxtA1 ASP 43 HB2 0.14 0.15 0.15 -0.04 2.71 3.10 3kxtA1 ASP 43 HB3 0.06 -0.22 0.23 -0.04 2.70 2.73 3kxtA1 PRO 44 HA 0.01 0.14 0.20 -0.51 4.44 4.27 3kxtA1 PRO 44 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 3kxtA1 PRO 44 HB3 0.02 0.08 0.11 -0.04 2.02 2.20 3kxtA1 PRO 44 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 3kxtA1 PRO 44 HG3 0.03 0.08 0.06 -0.04 2.03 2.15 3kxtA1 PRO 44 HD2 0.05 -0.03 0.21 -0.04 3.68 3.86 3kxtA1 PRO 44 HD3 0.09 0.29 0.26 -0.04 3.65 4.25 3kxtA1 GLU 45 H 0.01 -0.06 -0.38 -0.55 8.60 7.62 3kxtA1 GLU 45 HA -0.00 0.22 0.62 -0.75 4.29 4.38 3kxtA1 GLU 45 HB2 -0.01 -0.09 0.03 -0.04 2.09 1.97 3kxtA1 GLU 45 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.97 3kxtA1 GLU 45 HG2 -0.00 0.08 -0.08 -0.04 2.34 2.30 3kxtA1 GLU 45 HG3 -0.00 -0.06 -0.08 -0.04 2.34 2.15 3kxtA1 THR 46 H 0.00 -0.07 -0.04 -0.55 8.28 7.63 3kxtA1 THR 46 HA 0.00 0.25 0.78 -0.75 4.39 4.66 3kxtA1 THR 46 HB 0.00 0.07 0.09 -0.04 4.32 4.44 3kxtA1 THR 46 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.12 3kxtA1 GLY 47 H -0.00 0.43 -0.01 -0.55 8.43 8.30 3kxtA1 GLY 47 HA2 -0.06 0.09 0.24 -0.51 4.01 3.77 3kxtA1 GLY 47 HA3 -0.02 0.14 0.55 -0.51 4.01 4.17 3kxtA1 LYS 48 H 0.02 -0.09 -0.30 -0.55 8.42 7.50 3kxtA1 LYS 48 HA 0.08 0.11 0.47 -0.75 4.32 4.22 3kxtA1 LYS 48 HB2 0.05 0.05 0.02 -0.04 1.87 1.95 3kxtA1 LYS 48 HB3 0.07 -0.15 0.08 -0.04 1.79 1.75 3kxtA1 LYS 48 HG2 0.15 0.05 -0.23 -0.04 1.46 1.39 3kxtA1 LYS 48 HG3 0.13 0.03 0.06 -0.04 1.46 1.63 3kxtA1 LYS 48 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.59 3kxtA1 LYS 48 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 3kxtA1 LYS 48 HE2 0.05 0.00 0.00 -0.04 2.99 3.00 3kxtA1 LYS 48 HE3 0.04 -0.01 -0.00 -0.04 2.99 2.98 3kxtA1 TYR 49 H 0.26 0.13 0.25 -0.55 8.29 8.37 3kxtA1 TYR 49 HA 0.12 0.26 0.84 -0.75 4.56 5.02 3kxtA1 TYR 49 HB2 0.08 -0.06 0.17 -0.04 3.06 3.21 3kxtA1 TYR 49 HB3 0.07 -0.00 -0.02 -0.04 2.98 2.99 3kxtA1 TYR 49 HD2 0.02 0.04 -0.02 -0.04 7.15 7.15 3kxtA1 TYR 49 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.72 3kxtA1 PHE 50 H 0.05 0.71 0.41 -0.55 8.34 8.96 3kxtA1 PHE 50 HA 0.15 0.08 0.64 -0.75 4.62 4.74 3kxtA1 PHE 50 HB2 0.10 0.07 0.12 -0.04 3.15 3.40 3kxtA1 PHE 50 HB3 0.09 0.02 -0.18 -0.04 3.06 2.95 3kxtA1 PHE 50 HD2 0.09 0.16 -0.23 -0.04 7.28 7.26 3kxtA1 PHE 50 HE2 -0.17 -0.01 -0.27 -0.04 7.38 6.89 3kxtA1 PHE 50 HZ -0.23 0.01 -0.23 -0.04 7.32 6.83 3kxtA1 ARG 51 H 0.25 0.12 0.19 -0.55 8.46 8.47 3kxtA1 ARG 51 HA 0.13 0.39 1.14 -0.75 4.34 5.25 3kxtA1 ARG 51 HB2 0.13 -0.05 0.08 -0.04 1.90 2.02 3kxtA1 ARG 51 HB3 0.04 0.01 0.03 -0.04 1.80 1.84 3kxtA1 ARG 51 HG2 0.21 0.06 -0.09 -0.04 1.67 1.81 3kxtA1 ARG 51 HG3 0.18 -0.10 -0.13 -0.04 1.67 1.57 3kxtA1 ARG 51 HD2 0.17 -0.02 -0.04 -0.04 3.22 3.29 3kxtA1 ARG 51 HD3 0.20 0.00 -0.07 -0.04 3.22 3.32 3kxtA1 HIS 52 H 0.17 0.50 0.35 -0.55 8.41 8.88 3kxtA1 HIS 52 HA 0.06 0.05 0.74 -0.75 4.63 4.73 3kxtA1 HIS 52 HB2 0.15 0.02 -0.41 -0.04 3.26 2.98 3kxtA1 HIS 52 HB3 -0.02 0.02 -0.07 -0.04 3.20 3.09 3kxtA1 HIS 52 HD2 0.04 0.14 0.08 -0.04 6.97 7.19 3kxtA1 HIS 52 HE1 -0.05 0.02 0.07 -0.04 7.75 7.74 3kxtA1 LYS 53 H -0.31 0.08 0.18 -0.55 8.42 7.81 3kxtA1 LYS 53 HA -0.08 0.20 0.69 -0.75 4.32 4.38 3kxtA1 LYS 53 HB2 -0.12 -0.05 0.17 -0.04 1.87 1.83 3kxtA1 LYS 53 HB3 -0.11 -0.04 0.11 -0.04 1.79 1.72 3kxtA1 LYS 53 HG2 -0.02 0.22 -0.04 -0.04 1.46 1.58 3kxtA1 LYS 53 HG3 -0.06 -0.04 0.18 -0.04 1.46 1.50 3kxtA1 LYS 53 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.61 3kxtA1 LYS 53 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.55 3kxtA1 LYS 53 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.96 3kxtA1 LYS 53 HE3 -0.02 -0.01 0.07 -0.04 2.99 2.99 3kxtA1 LEU 54 H -0.07 0.54 0.33 -0.55 8.37 8.63 3kxtA1 LEU 54 HA -0.02 0.16 0.77 -0.75 4.35 4.50 3kxtA1 LEU 54 HB2 -0.11 -0.05 -0.10 -0.04 1.64 1.35 3kxtA1 LEU 54 HB3 -0.28 0.03 -0.00 -0.04 1.64 1.35 3kxtA1 LEU 54 HG -0.19 -0.07 -0.37 -0.04 1.64 0.97 3kxtA1 LEU 54 HD13 -0.40 0.00 -0.27 -0.04 0.93 0.21 3kxtA1 LEU 54 HD23 -0.22 0.02 -0.14 -0.04 0.89 0.51 3kxtA1 PRO 55 HA 0.04 0.06 0.44 -0.51 4.44 4.48 3kxtA1 PRO 55 HB2 0.13 -0.05 -0.03 -0.04 2.28 2.28 3kxtA1 PRO 55 HB3 0.07 0.02 0.11 -0.04 2.02 2.17 3kxtA1 PRO 55 HG2 0.16 0.08 0.07 -0.04 2.03 2.30 3kxtA1 PRO 55 HG3 0.07 0.06 0.10 -0.04 2.03 2.21 3kxtA1 PRO 55 HD2 0.05 0.12 0.17 -0.04 3.68 3.98 3kxtA1 PRO 55 HD3 0.02 0.20 0.20 -0.04 3.65 4.03 3kxtA1 ASP 56 H 0.03 0.12 0.20 -0.55 8.40 8.20 3kxtA1 ASP 56 HA 0.03 0.11 0.22 -0.75 4.63 4.24 3kxtA1 ASP 56 HB2 0.02 -0.05 0.15 -0.04 2.71 2.79 3kxtA1 ASP 56 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 3kxtA1 ASP 57 H 0.05 -0.02 -0.31 -0.55 8.40 7.58 3kxtA1 ASP 57 HA 0.03 0.15 0.51 -0.75 4.63 4.56 3kxtA1 ASP 57 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 3kxtA1 ASP 57 HB3 0.02 -0.03 0.01 -0.04 2.70 2.67 3kxtA1 TYR 58 H 0.16 0.46 -0.47 -0.55 8.29 7.90 3kxtA1 TYR 58 HA 0.01 0.04 0.33 -0.75 4.56 4.18 3kxtA1 TYR 58 HB2 0.01 -0.04 0.03 -0.04 3.06 3.02 3kxtA1 TYR 58 HB3 -0.00 -0.02 -0.10 -0.04 2.98 2.81 3kxtA1 TYR 58 HD2 0.01 -0.05 -0.23 -0.04 7.15 6.84 3kxtA1 TYR 58 HE2 0.01 0.07 -0.08 -0.04 6.85 6.80 3kxtA1 PRO 59 HA -0.04 0.01 0.33 -0.51 4.44 4.22 3kxtA1 PRO 59 HB2 -0.17 0.03 0.08 -0.04 2.28 2.18 3kxtA1 PRO 59 HB3 -0.10 -0.01 0.08 -0.04 2.02 1.95 3kxtA1 PRO 59 HG2 -0.30 0.01 0.10 -0.04 2.03 1.81 3kxtA1 PRO 59 HG3 -0.17 0.05 0.11 -0.04 2.03 1.98 3kxtA1 PRO 59 HD2 -1.34 0.08 0.18 -0.04 3.68 2.56 3kxtA1 PRO 59 HD3 -0.40 0.13 0.24 -0.04 3.65 3.59 3kxtA1 ILE 60 H 0.04 0.13 0.08 -0.55 8.25 7.95 3kxtA1 ILE 60 HA 0.12 0.23 0.59 -0.75 4.18 4.37 3kxtA1 ILE 60 HB 0.06 -0.01 0.06 -0.04 1.89 1.96 3kxtA1 ILE 60 HG12 0.09 0.17 -0.10 -0.04 1.49 1.61 3kxtA1 ILE 60 HG13 0.07 -0.08 -0.11 -0.04 1.21 1.05 3kxtA1 ILE 60 HG23 0.11 -0.01 -0.02 -0.04 0.93 0.97 3kxtA1 ILE 60 HD13 0.12 0.01 -0.33 -0.04 0.88 0.64